EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BNB57S7DWT
EPA CompTox	DTXSID80866681

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BNB57S7DWT

EPA CompTox

DTXSID80866681


InChI Key	IOZWXJXXVLARQC-SQNIBIBYSA-N
Smiles	CO[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC4CC4
InChI	InChI=1S/C18H25NO2/c1-18-7-8-19(11-12-3-4-12)16(17(18)21-2)9-13-5-6-14(20)10-15(13)18/h5-6,10,12,16-17,20H,3-4,7-9,11H2,1-2H3/t16-,17+,18+/m1/s1

InChI Key

IOZWXJXXVLARQC-SQNIBIBYSA-N

Smiles

CO[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC4CC4

InChI

InChI=1S/C18H25NO2/c1-18-7-8-19(11-12-3-4-12)16(17(18)21-2)9-13-5-6-14(20)10-15(13)18/h5-6,10,12,16-17,20H,3-4,7-9,11H2,1-2H3/t16-,17+,18+/m1/s1

Property Name	Value
Molecular Formula	C18H25N1O2
Molecular Weight	287.19
AlogP	2.71
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	32.7
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H25N1O2

Molecular Weight

287.19

AlogP

2.71

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

32.7

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	58239-89-7
NORMAN SUSDAT
FDA SRS	BNB57S7DWT

Resources

Reference

CAS NUMBER

58239-89-7

NORMAN SUSDAT

FDA SRS

BNB57S7DWT

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

MOXAZOCINE

Structure

Physicochemical Descriptors

Cross References